5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-(propan-2-yl)-1,2,3-thiadiazole

• ChemBase ID: 559770
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(nns1)C(C)C
• Canonical SMILES: CC(c1nnsc1c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C15H17N5S/c1-10(2)13-14(21-20-18-13)15-16-12(17-19-15)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17,19)
• InChIKey: SVGACERYXWERHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-(propan-2-yl)-1,2,3-thiadiazole
• IUPAC Traditional name: 4-isopropyl-5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-1,2,3-thiadiazole
• Synonyms: 4-isopropyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2,3-thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.214533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.035153
• LogD (pH = 7.4): 3.9759095
• Log P: 4.035974
• Molar Refractivity: 95.8434 cm^3
• Polarizability: 32.04074 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -4.63
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5